NP-MRD: Showing NP-Card for aquilarone A (NP0041875)

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Record Information

Version

2.0

Created at

2021-06-20 23:40:46 UTC

Updated at

2021-06-30 00:16:39 UTC

NP-MRD ID

NP0041875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aquilarone A

Provided By

JEOL Database JEOL Logo

Description

Aquilarone A belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. aquilarone A is found in Aquilaria sinensis. aquilarone A was first documented in 2012 (Chen, D., et al.). Based on a literature review very few articles have been published on Aquilarone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101403D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101403D          

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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C(=O)C2=C(O1)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O8/c1-25-12-5-3-8(6-10(12)19)2-4-9-7-11(20)13-14(21)15(22)16(23)17(24)18(13)26-9/h3,5-7,14-17,19,21-24H,2,4H2,1H3/t14-,15-,16-,17+/m0/s1

> <INCHI_KEY>
CIQXSNSYUDPULO-LUKYLMHMSA-N

> <FORMULA>
C18H20O8

> <MOLECULAR_WEIGHT>
364.35

> <EXACT_MASS>
364.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45795102123364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-chromen-4-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.609807898666666

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.378327649505447

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.034470656838348

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5801666601722415

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
92.20970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.6419    2.2879   -3.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    2.1170   -4.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.1490   -3.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.3382   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.6120   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.7655   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -1.7769   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -1.1505   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.4482    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.8500    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.4505    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    2.6241    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    0.5887    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.6936    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.2551    1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.6378    2.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3981   -2.3717    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.9173    3.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1210   -1.8892    4.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    0.1714    4.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8448   -0.4566    5.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    1.2116    3.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2501    1.9396    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    0.0503   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.9914   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.7757   -5.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.3758   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    2.6085   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    3.0799   -4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4150   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.2328   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -2.3101   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -2.5435   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.9441   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.4598   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.4946   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.3746    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -2.9135    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -0.4886    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.9928    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.6644    5.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.2761    5.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.9121    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    2.5938    3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.0396   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3504   -5.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  8  7  1  0
 13 11  1  0
  7  6  1  0
 11 10  1  0
  6  5  2  0
 10  9  2  0
  5  4  1  0
  9 15  1  0
  4  3  2  0
 13 22  1  0
  3 25  1  0
 14 16  1  0
 25 24  2  0
 24  6  1  0
 16 18  1  0
 16 17  1  0
 18 20  1  0
 18 19  1  0
 20 22  1  0
 22 23  1  0
 13 14  2  0
 20 21  1  0
 11 12  2  0
 25 26  1  0
  3  2  1  0
  9  8  1  0
  2  1  1  0
 10 36  1  0
 16 37  1  1
 18 39  1  6
 20 41  1  1
 22 43  1  6
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  5 31  1  0
  4 30  1  0
 24 45  1  0
 17 38  1  0
 19 40  1  0
 23 44  1  0
 21 42  1  0
 26 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.642   2.288  -3.546  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.324   2.117  -4.056  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.559   1.149  -3.458  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.940   0.338  -2.391  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.047  -0.612  -1.879  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.765  -0.766  -2.429  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.197  -1.777  -1.852  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.277  -1.151  -0.959  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.722  -0.448   0.253  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.937   0.850   0.504  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.333   1.450   1.703  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.535   2.624   2.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.530   0.589   2.538  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.692  -0.694   2.166  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.041  -1.255   1.079  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.601  -1.638   2.909  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.398  -2.372   1.969  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.564  -0.917   3.876  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.121  -1.889   4.779  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.844   0.171   4.668  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.845  -0.457   5.498  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.196   1.212   3.732  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.250   1.940   4.527  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.383   0.050  -3.499  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.277   0.991  -3.997  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.870   1.776  -5.043  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.235   1.376  -3.671  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.622   2.608  -2.499  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.124   3.080  -4.127  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.919   0.415  -1.930  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.358  -1.233  -1.039  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.681  -2.310  -2.681  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.358  -2.543  -1.296  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.954  -1.944  -0.618  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.889  -0.460  -1.553  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.527   1.495  -0.134  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.992  -2.375   3.446  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.001  -2.914   2.514  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.407  -0.489   3.321  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.454  -1.993   5.490  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.532   0.664   5.364  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.234   0.276   5.735  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.964   1.912   3.384  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.166   2.594   3.922  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.602  -0.040  -3.948  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.636   2.350  -5.236  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4   25    2                                                  
CONECT    4    5    3   30                                                  
CONECT    5    6    4   31                                                  
CONECT    6    7    5   24                                                  
CONECT    7    8    6   32   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9   10   15    8                                                  
CONECT   10   11    9   36                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   11   22   14                                                  
CONECT   14   15   16   13                                                  
CONECT   15   14    9                                                       
CONECT   16   14   18   17   37                                             
CONECT   17   16   38                                                       
CONECT   18   16   20   19   39                                             
CONECT   19   18   40                                                       
CONECT   20   18   22   21   41                                             
CONECT   21   20   42                                                       
CONECT   22   13   20   23   43                                             
CONECT   23   22   44                                                       
CONECT   24   25    6   45                                                  
CONECT   25    3   24   26                                                  
CONECT   26   25   46                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -4.6419    2.2879   -3.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    2.1170   -4.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.1490   -3.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.3382   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -0.6120   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.7655   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -1.7769   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -1.1505   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.4482    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.8500    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.4505    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    2.6241    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    0.5887    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.6936    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.2551    1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -1.6378    2.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3981   -2.3717    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.9173    3.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1210   -1.8892    4.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    0.1714    4.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8448   -0.4566    5.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    1.2116    3.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2501    1.9396    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    0.0503   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.9914   -3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    1.7757   -5.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.3758   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    2.6085   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    3.0799   -4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4150   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.2328   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -2.3101   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -2.5435   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.9441   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.4598   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.4946   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.3746    3.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -2.9135    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -0.4886    3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.9928    5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.6644    5.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.2761    5.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    1.9121    3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    2.5938    3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.0396   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.3504   -5.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  8  7  1  0
 13 11  1  0
  7  6  1  0
 11 10  1  0
  6  5  2  0
 10  9  2  0
  5  4  1  0
  9 15  1  0
  4  3  2  0
 13 22  1  0
  3 25  1  0
 14 16  1  0
 25 24  2  0
 24  6  1  0
 16 18  1  0
 16 17  1  0
 18 20  1  0
 18 19  1  0
 20 22  1  0
 22 23  1  0
 13 14  2  0
 20 21  1  0
 11 12  2  0
 25 26  1  0
  3  2  1  0
  9  8  1  0
  2  1  1  0
 10 36  1  0
 16 37  1  1
 18 39  1  6
 20 41  1  1
 22 43  1  6
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  5 31  1  0
  4 30  1  0
 24 45  1  0
 17 38  1  0
 19 40  1  0
 23 44  1  0
 21 42  1  0
 26 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀O₈

Average Mass

364.3500 Da

Monoisotopic Mass

364.11582 Da

IUPAC Name

(5S,6S,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-chromen-4-one

Traditional Name

(5S,6S,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C(=O)C2=C(O1)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H]

InChI Identifier

InChI=1S/C18H20O8/c1-25-12-5-3-8(6-10(12)19)2-4-9-7-11(20)13-14(21)15(22)16(23)17(24)18(13)26-9/h3,5-7,14-17,19,21-24H,2,4H2,1H3/t14-,15-,16-,17+/m0/s1

InChI Key

CIQXSNSYUDPULO-LUKYLMHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aquilaria sinensis	JEOL database	Chen, D., et al, Eur. J. Org. Chem. 2012, 5389

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.3	ALOGPS
logP	-0.61	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.21 m³·mol⁻¹	ChemAxon
Polarizability	35.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70677590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, D., et al. (2012). Chen, D., et al, Eur. J. Org. Chem. 2012, 5389. Eur. J. Org. Chem..

Showing NP-Card for aquilarone A (NP0041875)

MOL for NP0041875 (aquilarone A)

3D MOL for NP0041875 (aquilarone A)

3D SDF for NP0041875 (aquilarone A)

3D-SDF for NP0041875 (aquilarone A)

PDB for NP0041875 (aquilarone A)

3D PDB for NP0041875 (aquilarone A)

SMILES for NP0041875 (aquilarone A)

INCHI for NP0041875 (aquilarone A)

Structure for NP0041875 (aquilarone A)

3D Structure for NP0041875 (aquilarone A)